REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xls_1_D DATA FIRST_RESID 227 DATA SEQUENCE NEDMPVERIL EAELAVEPKT ETYVEANMGL NPSSPNDPVT NICQAADKQL DATA SEQUENCE FTLVEWAKRI PHFSELPLDD QVILLRAGWN ELLIASFSHR SIAVKDGILL DATA SEQUENCE ATGLHVHRNS AHSAGVGAIF DRVLTELVSK MRDMQMDKTE LGCLRAIVLF DATA SEQUENCE NPDSKGLSNP AEVEALREKV YASLEAYCKH KYPEQPGRFA KLLLRLPALR DATA SEQUENCE SIGLKCLEHL FFFKLIGDTP IDTFLMEMLE AP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 227 N HA 0.000 nan 4.740 nan 0.000 0.220 227 N C 0.000 175.521 175.510 0.018 0.000 1.280 227 N CA 0.000 53.053 53.050 0.004 0.000 0.885 227 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 228 E N 1.619 121.829 120.200 0.018 0.000 3.187 228 E HA 0.096 4.449 4.350 0.005 0.000 0.297 228 E C -0.667 175.960 176.600 0.046 0.000 1.515 228 E CA 0.770 57.184 56.400 0.024 0.000 1.641 228 E CB -0.841 28.868 29.700 0.016 0.000 1.314 228 E HN 0.612 nan 8.360 nan 0.000 0.462 229 D N -0.215 120.236 120.400 0.085 0.000 3.177 229 D HA -0.213 4.430 4.640 0.005 0.000 0.179 229 D C 0.177 176.595 176.300 0.197 0.000 1.613 229 D CA 1.856 55.989 54.000 0.221 0.000 2.105 229 D CB -0.478 40.388 40.800 0.109 0.000 1.351 229 D HN 0.376 nan 8.370 nan 0.000 0.417 230 M N 0.964 120.612 119.600 0.080 0.000 3.136 230 M HA 0.215 4.698 4.480 0.005 0.000 0.240 230 M C -2.454 173.853 176.300 0.012 0.000 1.138 230 M CA -1.550 53.774 55.300 0.040 0.000 0.866 230 M CB 0.769 33.391 32.600 0.037 0.000 1.340 230 M HN -0.139 nan 8.290 nan 0.000 0.539 231 P HA -0.008 nan 4.420 nan 0.000 0.256 231 P C 1.125 178.417 177.300 -0.013 0.000 1.189 231 P CA 0.210 63.303 63.100 -0.010 0.000 0.808 231 P CB 0.541 32.226 31.700 -0.025 0.000 0.793 232 V N 3.386 123.302 119.914 0.002 0.000 2.794 232 V HA -0.243 3.880 4.120 0.005 0.000 0.260 232 V C 2.120 178.201 176.094 -0.022 0.000 1.103 232 V CA 1.957 64.249 62.300 -0.014 0.000 1.125 232 V CB -1.198 30.634 31.823 0.016 0.000 0.702 232 V HN 0.433 nan 8.190 nan 0.000 0.494 233 E N -0.150 120.045 120.200 -0.007 0.000 2.152 233 E HA -0.095 4.258 4.350 0.005 0.000 0.192 233 E C 2.398 178.986 176.600 -0.020 0.000 0.983 233 E CA 0.753 57.149 56.400 -0.006 0.000 0.818 233 E CB -0.200 29.498 29.700 -0.003 0.000 0.758 233 E HN 0.535 nan 8.360 nan 0.000 0.467 234 R N -0.002 120.477 120.500 -0.036 0.000 2.127 234 R HA 0.139 4.482 4.340 0.005 0.000 0.217 234 R C 2.215 178.479 176.300 -0.060 0.000 1.074 234 R CA 0.596 56.665 56.100 -0.052 0.000 0.991 234 R CB -0.134 30.120 30.300 -0.076 0.000 0.895 234 R HN 0.190 nan 8.270 nan 0.000 0.450 235 I N 1.101 121.638 120.570 -0.054 0.000 2.226 235 I HA -0.272 3.901 4.170 0.005 0.000 0.245 235 I C 2.350 178.467 176.117 -0.001 0.000 1.100 235 I CA 1.023 62.297 61.300 -0.043 0.000 1.374 235 I CB -0.188 37.798 38.000 -0.023 0.000 1.057 235 I HN 0.207 nan 8.210 nan 0.000 0.413 236 L N 0.581 121.794 121.223 -0.016 0.000 2.275 236 L HA -0.136 4.207 4.340 0.005 0.000 0.215 236 L C 2.269 179.151 176.870 0.021 0.000 1.119 236 L CA 1.712 56.551 54.840 -0.002 0.000 0.790 236 L CB -0.588 41.459 42.059 -0.019 0.000 0.919 236 L HN 0.286 nan 8.230 nan 0.000 0.443 237 E N 0.195 120.400 120.200 0.009 0.000 2.122 237 E HA -0.028 4.325 4.350 0.005 0.000 0.190 237 E C 2.187 178.805 176.600 0.030 0.000 0.977 237 E CA 1.109 57.517 56.400 0.014 0.000 0.820 237 E CB -0.041 29.657 29.700 -0.003 0.000 0.770 237 E HN 0.513 nan 8.360 nan 0.000 0.462 238 A N 1.601 124.428 122.820 0.012 0.000 1.933 238 A HA -0.168 4.155 4.320 0.005 0.000 0.218 238 A C 1.991 179.721 177.584 0.243 0.000 1.175 238 A CA 1.243 53.292 52.037 0.019 0.000 0.628 238 A CB -0.223 18.635 19.000 -0.236 0.000 0.814 238 A HN 0.042 nan 8.150 nan 0.000 0.444 239 E N -0.484 119.860 120.200 0.241 0.000 2.107 239 E HA -0.085 4.268 4.350 0.005 0.000 0.191 239 E C 1.554 178.214 176.600 0.100 0.000 0.982 239 E CA 0.756 57.278 56.400 0.203 0.000 0.809 239 E CB -0.251 29.508 29.700 0.098 0.000 0.756 239 E HN 0.465 nan 8.360 nan 0.000 0.459 240 L N 0.099 121.368 121.223 0.076 0.000 2.554 240 L HA 0.071 4.414 4.340 0.005 0.000 0.226 240 L C 1.932 178.836 176.870 0.057 0.000 1.137 240 L CA 0.617 55.489 54.840 0.053 0.000 0.863 240 L CB -0.460 41.623 42.059 0.041 0.000 0.985 240 L HN -0.020 nan 8.230 nan 0.000 0.451 241 A N -0.727 122.138 122.820 0.075 0.000 1.984 241 A HA 0.084 4.407 4.320 0.005 0.000 0.214 241 A C 1.269 178.899 177.584 0.075 0.000 1.173 241 A CA 1.110 53.188 52.037 0.068 0.000 0.673 241 A CB -0.062 18.979 19.000 0.068 0.000 0.830 241 A HN 0.183 nan 8.150 nan 0.000 0.453 242 V N -2.633 117.338 119.914 0.095 0.000 2.727 242 V HA 0.310 4.433 4.120 0.005 0.000 0.336 242 V C 0.473 176.594 176.094 0.045 0.000 1.228 242 V CA -0.122 62.227 62.300 0.081 0.000 1.270 242 V CB -0.569 31.326 31.823 0.119 0.000 1.486 242 V HN 0.456 nan 8.190 nan 0.000 0.638 243 E N 1.448 121.670 120.200 0.037 0.000 2.086 243 E HA -0.187 4.167 4.350 0.005 0.000 0.200 243 E C -0.439 176.168 176.600 0.012 0.000 1.012 243 E CA 2.039 58.451 56.400 0.020 0.000 0.812 243 E CB -1.459 28.258 29.700 0.028 0.000 0.743 243 E HN 0.606 nan 8.360 nan 0.000 0.453 244 P HA -0.238 nan 4.420 nan 0.000 0.211 244 P C 1.098 178.417 177.300 0.030 0.000 1.181 244 P CA 3.435 66.552 63.100 0.028 0.000 0.929 244 P CB 0.026 31.741 31.700 0.025 0.000 0.789 245 K N -4.231 116.186 120.400 0.029 0.000 2.415 245 K HA 0.181 4.504 4.320 0.005 0.000 0.436 245 K C 0.618 177.235 176.600 0.028 0.000 0.522 245 K CA 1.469 57.774 56.287 0.030 0.000 1.952 245 K CB -1.884 nan 32.500 nan 0.000 0.621 245 K HN 0.704 nan 8.250 nan 0.000 0.324 246 T N -2.076 112.493 114.554 0.025 0.000 2.942 246 T HA 0.810 5.163 4.350 0.005 0.000 0.327 246 T C 0.503 175.215 174.700 0.020 0.000 1.360 246 T CA 1.892 64.006 62.100 0.023 0.000 1.055 246 T CB 0.675 nan 68.868 nan 0.000 1.261 246 T HN 2.159 nan 8.240 nan 0.000 0.485 247 E N -0.760 119.451 120.200 0.019 0.000 4.372 247 E HA -0.185 4.168 4.350 0.005 0.000 0.152 247 E C 2.247 178.856 176.600 0.015 0.000 0.960 247 E CA 2.651 59.060 56.400 0.016 0.000 2.654 247 E CB -2.757 nan 29.700 nan 0.000 1.572 247 E HN 2.530 nan 8.360 nan 0.000 0.605 248 T N -1.677 112.887 114.554 0.016 0.000 2.822 248 T HA 0.224 4.577 4.350 0.005 0.000 0.270 248 T C 2.369 177.081 174.700 0.019 0.000 1.064 248 T CA 4.108 66.217 62.100 0.015 0.000 1.131 248 T CB -0.731 nan 68.868 nan 0.000 0.858 248 T HN 2.165 nan 8.240 nan 0.000 0.483 249 Y N -0.514 119.802 120.300 0.027 0.000 2.607 249 Y HA 0.713 5.266 4.550 0.005 0.000 0.266 249 Y C 2.223 178.146 175.900 0.038 0.000 1.178 249 Y CA 0.315 58.438 58.100 0.039 0.000 1.226 249 Y CB -0.778 nan 38.460 nan 0.000 1.144 249 Y HN 0.455 nan 8.280 nan 0.000 0.528 250 V N -1.070 118.860 119.914 0.026 0.000 3.471 250 V HA 0.266 4.389 4.120 0.005 0.000 0.258 250 V C 1.512 177.616 176.094 0.017 0.000 1.192 250 V CA 1.923 64.236 62.300 0.021 0.000 1.116 250 V CB -0.273 nan 31.823 nan 0.000 0.792 250 V HN 0.525 nan 8.190 nan 0.000 0.459 251 E N -0.160 120.049 120.200 0.016 0.000 2.452 251 E HA 0.504 4.857 4.350 0.005 0.000 0.197 251 E C 1.897 178.505 176.600 0.015 0.000 1.022 251 E CA 1.334 57.741 56.400 0.011 0.000 0.890 251 E CB 0.256 nan 29.700 nan 0.000 0.918 251 E HN 0.990 nan 8.360 nan 0.000 0.496 252 A N -0.020 122.814 122.820 0.024 0.000 1.993 252 A HA 0.316 4.639 4.320 0.005 0.000 0.207 252 A C 2.120 179.729 177.584 0.042 0.000 1.224 252 A CA 1.323 53.380 52.037 0.033 0.000 0.749 252 A CB -0.242 nan 19.000 nan 0.000 0.884 252 A HN 0.676 nan 8.150 nan 0.000 0.467 253 N N -1.408 117.319 118.700 0.045 0.000 2.279 253 N HA 0.469 5.212 4.740 0.005 0.000 0.226 253 N C 0.411 175.930 175.510 0.014 0.000 1.126 253 N CA 0.821 53.892 53.050 0.034 0.000 0.846 253 N CB -0.040 nan 38.487 nan 0.000 1.050 253 N HN 0.868 nan 8.380 nan 0.000 0.502 254 M N -1.099 118.509 119.600 0.013 0.000 3.056 254 M HA 0.671 5.154 4.480 0.005 0.000 0.457 254 M C 0.815 177.117 176.300 0.004 0.000 1.407 254 M CA 0.236 55.540 55.300 0.007 0.000 0.797 254 M CB -0.595 nan 32.600 nan 0.000 1.522 254 M HN 1.747 nan 8.290 nan 0.000 0.531 255 G N -1.258 107.545 108.800 0.004 0.000 2.705 255 G HA2 0.587 4.550 3.960 0.005 0.000 0.686 255 G HA3 0.587 4.550 3.960 0.005 0.000 0.686 255 G C -0.519 174.383 174.900 0.003 0.000 1.285 255 G CA -0.098 45.004 45.100 0.002 0.000 0.800 255 G HN 3.063 nan 8.290 nan 0.000 0.611 256 L N -1.345 119.878 121.223 0.001 0.000 2.587 256 L HA 0.951 5.294 4.340 0.005 0.000 0.311 256 L C 1.408 178.278 176.870 -0.000 0.000 0.698 256 L CA 1.440 56.280 54.840 0.001 0.000 1.165 256 L CB -1.336 nan 42.059 nan 0.000 1.776 256 L HN 3.439 nan 8.230 nan 0.000 0.342 257 N N -2.639 116.061 118.700 -0.001 0.000 2.498 257 N HA 0.525 5.268 4.740 0.005 0.000 0.275 257 N C -0.721 174.787 175.510 -0.004 0.000 1.306 257 N CA 0.997 54.045 53.050 -0.003 0.000 0.648 257 N CB -2.253 nan 38.487 nan 0.000 0.918 257 N HN 2.753 nan 8.380 nan 0.000 0.520 258 P HA 0.787 nan 4.420 nan 0.000 0.260 258 P C 1.267 178.564 177.300 -0.004 0.000 1.207 258 P CA 2.331 65.428 63.100 -0.005 0.000 0.780 258 P CB -0.546 nan 31.700 nan 0.000 0.789 259 S N 0.157 115.855 115.700 -0.004 0.000 1.312 259 S HA 0.254 4.727 4.470 0.005 0.000 0.249 259 S C 1.139 175.738 174.600 -0.003 0.000 0.620 259 S CA 1.753 59.951 58.200 -0.003 0.000 1.086 259 S CB -1.938 nan 63.200 nan 0.000 1.152 259 S HN 2.309 nan 8.310 nan 0.000 0.496 260 S N -0.708 114.989 115.700 -0.004 0.000 2.843 260 S HA 0.771 5.244 4.470 0.005 0.000 0.275 260 S C -1.370 173.226 174.600 -0.006 0.000 0.814 260 S CA 1.077 59.275 58.200 -0.004 0.000 0.912 260 S CB -0.602 nan 63.200 nan 0.000 1.150 260 S HN 2.361 nan 8.310 nan 0.000 0.502 261 P HA 0.920 nan 4.420 nan 0.000 0.296 261 P C -0.535 176.759 177.300 -0.010 0.000 1.847 261 P CA 1.017 64.111 63.100 -0.011 0.000 1.494 261 P CB 0.294 nan 31.700 nan 0.000 1.305 262 N N -0.593 118.099 118.700 -0.012 0.000 2.143 262 N HA 0.465 5.208 4.740 0.005 0.000 0.222 262 N C 0.604 176.103 175.510 -0.018 0.000 1.264 262 N CA 1.144 54.187 53.050 -0.011 0.000 0.897 262 N CB 0.433 nan 38.487 nan 0.000 1.092 262 N HN 0.869 nan 8.380 nan 0.000 0.516 263 D N 1.395 121.779 120.400 -0.028 0.000 2.352 263 D HA 0.429 5.072 4.640 0.005 0.000 0.245 263 D C -1.525 174.737 176.300 -0.063 0.000 1.224 263 D CA -1.269 52.704 54.000 -0.044 0.000 0.879 263 D CB 0.122 nan 40.800 nan 0.000 1.057 263 D HN 0.203 nan 8.370 nan 0.000 0.491 264 P HA -0.235 nan 4.420 nan 0.000 0.217 264 P C 1.911 179.152 177.300 -0.098 0.000 1.158 264 P CA 0.928 63.989 63.100 -0.066 0.000 0.887 264 P CB 0.339 31.996 31.700 -0.073 0.000 0.792 265 V N -0.817 119.004 119.914 -0.153 0.000 2.343 265 V HA -0.255 3.869 4.120 0.005 0.000 0.247 265 V C 2.266 178.224 176.094 -0.227 0.000 1.051 265 V CA 2.648 64.788 62.300 -0.267 0.000 1.036 265 V CB -1.880 29.609 31.823 -0.557 0.000 0.654 265 V HN 0.221 nan 8.190 nan 0.000 0.451 266 T N 0.185 114.635 114.554 -0.173 0.000 2.737 266 T HA -0.146 4.207 4.350 0.005 0.000 0.265 266 T C 1.865 176.514 174.700 -0.085 0.000 1.038 266 T CA 1.504 63.533 62.100 -0.118 0.000 1.144 266 T CB -0.414 68.405 68.868 -0.081 0.000 0.866 266 T HN 0.410 nan 8.240 nan 0.000 0.434 267 N N 1.436 120.092 118.700 -0.073 0.000 2.104 267 N HA -0.026 4.717 4.740 0.005 0.000 0.190 267 N C 1.912 177.376 175.510 -0.076 0.000 1.024 267 N CA 1.056 54.071 53.050 -0.058 0.000 0.853 267 N CB -0.478 37.982 38.487 -0.044 0.000 1.008 267 N HN 0.399 nan 8.380 nan 0.000 0.424 268 I N 0.335 120.846 120.570 -0.098 0.000 2.286 268 I HA -0.262 3.912 4.170 0.005 0.000 0.248 268 I C 2.132 178.190 176.117 -0.098 0.000 1.115 268 I CA 0.727 61.952 61.300 -0.125 0.000 1.392 268 I CB -0.248 37.674 38.000 -0.129 0.000 1.065 268 I HN 0.149 nan 8.210 nan 0.000 0.418 269 C N 0.266 119.515 119.300 -0.085 0.000 2.435 269 C HA -0.125 4.338 4.460 0.005 0.000 0.279 269 C C 2.827 177.793 174.990 -0.041 0.000 1.321 269 C CA 0.703 59.686 59.018 -0.059 0.000 1.752 269 C CB -0.949 26.749 27.740 -0.070 0.000 1.959 269 C HN 0.516 nan 8.230 nan 0.000 0.500 270 Q N 0.561 120.338 119.800 -0.039 0.000 2.119 270 Q HA -0.082 4.261 4.340 0.005 0.000 0.201 270 Q C 2.495 178.488 176.000 -0.012 0.000 0.972 270 Q CA 1.583 57.376 55.803 -0.017 0.000 0.847 270 Q CB -0.266 28.462 28.738 -0.018 0.000 0.903 270 Q HN 0.736 nan 8.270 nan 0.000 0.433 271 A N 1.323 124.122 122.820 -0.035 0.000 1.858 271 A HA -0.131 4.192 4.320 0.005 0.000 0.216 271 A C 2.341 179.911 177.584 -0.024 0.000 1.190 271 A CA 1.610 53.624 52.037 -0.038 0.000 0.617 271 A CB -0.945 18.004 19.000 -0.084 0.000 0.827 271 A HN 0.390 nan 8.150 nan 0.000 0.443 272 A N -0.122 122.678 122.820 -0.033 0.000 1.948 272 A HA -0.248 4.075 4.320 0.005 0.000 0.220 272 A C 1.816 179.360 177.584 -0.068 0.000 1.177 272 A CA 2.389 54.418 52.037 -0.013 0.000 0.636 272 A CB -0.747 18.273 19.000 0.034 0.000 0.815 272 A HN 0.607 nan 8.150 nan 0.000 0.449 273 D N -0.661 119.712 120.400 -0.045 0.000 2.117 273 D HA -0.167 4.476 4.640 0.005 0.000 0.198 273 D C 1.950 178.337 176.300 0.145 0.000 0.982 273 D CA 1.627 55.615 54.000 -0.019 0.000 0.828 273 D CB -0.149 40.692 40.800 0.067 0.000 0.967 273 D HN 0.492 nan 8.370 nan 0.000 0.464 274 K N -0.350 120.134 120.400 0.139 0.000 1.991 274 K HA -0.189 4.134 4.320 0.005 0.000 0.212 274 K C 1.975 178.703 176.600 0.214 0.000 1.049 274 K CA 1.261 57.658 56.287 0.184 0.000 0.932 274 K CB -0.016 32.524 32.500 0.066 0.000 0.717 274 K HN 0.093 nan 8.250 nan 0.000 0.441 275 Q N 0.461 120.311 119.800 0.084 0.000 2.436 275 Q HA -0.084 4.259 4.340 0.005 0.000 0.209 275 Q C 1.886 177.877 176.000 -0.015 0.000 0.965 275 Q CA 0.442 56.273 55.803 0.047 0.000 0.910 275 Q CB -0.029 28.716 28.738 0.013 0.000 0.980 275 Q HN 0.263 nan 8.270 nan 0.000 0.491 276 L N -0.566 120.568 121.223 -0.148 0.000 2.201 276 L HA -0.078 4.265 4.340 0.005 0.000 0.212 276 L C 1.581 178.204 176.870 -0.412 0.000 1.105 276 L CA 1.412 55.928 54.840 -0.540 0.000 0.775 276 L CB -0.608 40.730 42.059 -1.203 0.000 0.913 276 L HN 0.078 nan 8.230 nan 0.000 0.440 277 F N -0.829 119.116 119.950 -0.008 0.000 2.118 277 F HA -0.138 4.392 4.527 0.005 0.000 0.293 277 F C 2.698 178.574 175.800 0.126 0.000 1.102 277 F CA 1.601 59.728 58.000 0.210 0.000 1.247 277 F CB -1.290 37.829 39.000 0.198 0.000 1.017 277 F HN 0.154 nan 8.300 nan 0.000 0.475 278 T N -0.453 114.264 114.554 0.271 0.000 2.803 278 T HA -0.232 4.121 4.350 0.005 0.000 0.269 278 T C 2.001 176.798 174.700 0.161 0.000 1.052 278 T CA 1.400 63.607 62.100 0.179 0.000 1.136 278 T CB -0.750 68.186 68.868 0.113 0.000 0.864 278 T HN 0.179 nan 8.240 nan 0.000 0.467 279 L N 1.161 122.444 121.223 0.100 0.000 2.083 279 L HA 0.061 4.404 4.340 0.005 0.000 0.209 279 L C 2.603 179.582 176.870 0.182 0.000 1.083 279 L CA 1.403 56.297 54.840 0.091 0.000 0.752 279 L CB -0.675 41.374 42.059 -0.018 0.000 0.899 279 L HN 0.220 nan 8.230 nan 0.000 0.433 280 V N -0.405 119.610 119.914 0.168 0.000 2.343 280 V HA -0.270 3.853 4.120 0.005 0.000 0.247 280 V C 2.495 178.700 176.094 0.185 0.000 1.051 280 V CA 1.937 64.352 62.300 0.193 0.000 1.036 280 V CB -0.694 31.264 31.823 0.224 0.000 0.654 280 V HN 0.486 nan 8.190 nan 0.000 0.451 281 E N -1.005 119.311 120.200 0.193 0.000 2.033 281 E HA -0.309 4.044 4.350 0.005 0.000 0.199 281 E C 1.850 178.534 176.600 0.139 0.000 1.011 281 E CA 2.052 58.547 56.400 0.159 0.000 0.815 281 E CB -0.286 29.509 29.700 0.159 0.000 0.755 281 E HN 0.707 nan 8.360 nan 0.000 0.451 282 W N 1.311 122.600 121.300 -0.020 0.000 2.274 282 W HA -0.363 4.299 4.660 0.004 0.000 0.333 282 W C 2.508 178.947 176.519 -0.133 0.000 1.290 282 W CA 2.869 60.170 57.345 -0.072 0.000 1.208 282 W CB -0.963 28.438 29.460 -0.098 0.000 1.155 282 W HN 0.105 nan 8.180 nan 0.000 0.462 283 A N 0.410 123.089 122.820 -0.236 0.000 1.929 283 A HA -0.389 3.935 4.320 0.005 0.000 0.221 283 A C 1.982 179.215 177.584 -0.584 0.000 1.211 283 A CA 2.891 54.401 52.037 -0.878 0.000 0.657 283 A CB -1.179 17.213 19.000 -1.014 0.000 0.827 283 A HN 0.519 nan 8.150 nan 0.000 0.462 284 K N -1.094 119.258 120.400 -0.080 0.000 2.152 284 K HA -0.137 4.186 4.320 0.005 0.000 0.206 284 K C 2.066 178.664 176.600 -0.004 0.000 1.048 284 K CA 1.487 57.864 56.287 0.151 0.000 0.933 284 K CB -0.157 32.428 32.500 0.142 0.000 0.721 284 K HN 0.489 nan 8.250 nan 0.000 0.447 285 R N 0.186 120.589 120.500 -0.161 0.000 2.276 285 R HA 0.063 4.407 4.340 0.005 0.000 0.196 285 R C 0.053 176.197 176.300 -0.261 0.000 0.961 285 R CA 0.089 56.084 56.100 -0.175 0.000 1.024 285 R CB 0.008 30.215 30.300 -0.156 0.000 0.940 285 R HN 0.023 nan 8.270 nan 0.000 0.480 286 I N 4.132 124.453 120.570 -0.415 0.000 2.505 286 I HA 0.033 4.206 4.170 0.005 0.000 0.287 286 I C -1.876 174.177 176.117 -0.107 0.000 1.104 286 I CA -2.900 58.178 61.300 -0.369 0.000 1.387 286 I CB 0.378 38.007 38.000 -0.619 0.000 1.404 286 I HN -0.119 nan 8.210 nan 0.000 0.528 287 P HA -0.130 nan 4.420 nan 0.000 0.261 287 P C -0.009 177.201 177.300 -0.150 0.000 1.165 287 P CA 0.755 63.704 63.100 -0.251 0.000 0.759 287 P CB 0.223 31.715 31.700 -0.346 0.000 0.772 288 H N -0.016 119.094 119.070 0.067 0.000 4.089 288 H HA -0.212 4.349 4.556 0.007 0.000 0.142 288 H C 1.024 176.444 175.328 0.154 0.000 0.778 288 H CA 1.279 57.364 56.048 0.062 0.000 1.258 288 H CB -2.286 27.464 29.762 -0.020 0.000 0.810 288 H HN 0.432 nan 8.280 nan 0.000 0.487 289 F N 2.257 122.319 119.950 0.186 0.000 2.046 289 F HA -0.172 4.357 4.527 0.003 0.000 0.297 289 F C 2.369 178.228 175.800 0.099 0.000 1.123 289 F CA 2.362 60.471 58.000 0.180 0.000 1.199 289 F CB -0.427 38.594 39.000 0.034 0.000 0.972 289 F HN 0.085 nan 8.300 nan 0.000 0.474 290 S N -0.038 115.666 115.700 0.006 0.000 2.469 290 S HA -0.171 4.302 4.470 0.005 0.000 0.238 290 S C 1.577 176.115 174.600 -0.103 0.000 0.998 290 S CA 1.249 59.377 58.200 -0.121 0.000 0.957 290 S CB -0.537 62.670 63.200 0.010 0.000 0.764 290 S HN 0.554 nan 8.310 nan 0.000 0.514 291 E N 0.470 120.651 120.200 -0.031 0.000 2.435 291 E HA 0.101 4.454 4.350 0.005 0.000 0.195 291 E C 0.055 176.626 176.600 -0.048 0.000 1.029 291 E CA 0.062 56.454 56.400 -0.013 0.000 0.865 291 E CB -0.030 29.703 29.700 0.055 0.000 0.833 291 E HN 0.447 nan 8.360 nan 0.000 0.510 292 L N 1.904 123.068 121.223 -0.098 0.000 2.453 292 L HA 0.190 4.533 4.340 0.005 0.000 0.261 292 L C -2.085 174.713 176.870 -0.120 0.000 1.179 292 L CA -2.138 52.642 54.840 -0.101 0.000 0.813 292 L CB 0.041 42.026 42.059 -0.124 0.000 1.110 292 L HN -0.243 nan 8.230 nan 0.000 0.466 293 P HA -0.068 nan 4.420 nan 0.000 0.266 293 P C 0.768 178.016 177.300 -0.086 0.000 1.193 293 P CA 0.004 63.066 63.100 -0.063 0.000 0.770 293 P CB 0.562 32.240 31.700 -0.036 0.000 0.836 294 L N 2.013 123.195 121.223 -0.069 0.000 2.043 294 L HA -0.238 4.105 4.340 0.005 0.000 0.212 294 L C 1.365 178.208 176.870 -0.045 0.000 1.075 294 L CA 1.953 56.753 54.840 -0.067 0.000 0.752 294 L CB -0.390 41.645 42.059 -0.040 0.000 0.891 294 L HN 0.424 nan 8.230 nan 0.000 0.432 295 D N 0.020 120.405 120.400 -0.025 0.000 2.104 295 D HA -0.222 4.421 4.640 0.005 0.000 0.194 295 D C 1.694 177.998 176.300 0.006 0.000 0.994 295 D CA 1.628 55.626 54.000 -0.003 0.000 0.830 295 D CB -0.246 40.556 40.800 0.003 0.000 0.959 295 D HN 0.398 nan 8.370 nan 0.000 0.452 296 D N 0.664 121.059 120.400 -0.008 0.000 2.123 296 D HA -0.135 4.508 4.640 0.005 0.000 0.196 296 D C 2.233 178.547 176.300 0.024 0.000 0.992 296 D CA 0.857 54.864 54.000 0.013 0.000 0.833 296 D CB -0.280 40.522 40.800 0.002 0.000 0.954 296 D HN 0.322 nan 8.370 nan 0.000 0.455 297 Q N -0.021 119.730 119.800 -0.081 0.000 2.061 297 Q HA -0.116 4.227 4.340 0.005 0.000 0.204 297 Q C 2.371 178.470 176.000 0.165 0.000 0.984 297 Q CA 1.043 56.798 55.803 -0.080 0.000 0.846 297 Q CB -0.113 28.388 28.738 -0.395 0.000 0.902 297 Q HN 0.159 nan 8.270 nan 0.000 0.421 298 V N 1.097 121.066 119.914 0.092 0.000 2.287 298 V HA -0.296 3.827 4.120 0.005 0.000 0.248 298 V C 2.159 178.331 176.094 0.130 0.000 1.053 298 V CA 1.737 64.105 62.300 0.113 0.000 1.027 298 V CB -0.544 31.319 31.823 0.065 0.000 0.646 298 V HN 0.356 nan 8.190 nan 0.000 0.447 299 I N -0.495 120.141 120.570 0.109 0.000 2.099 299 I HA -0.290 3.884 4.170 0.005 0.000 0.239 299 I C 2.379 178.581 176.117 0.142 0.000 1.066 299 I CA 1.793 63.160 61.300 0.113 0.000 1.324 299 I CB -0.390 37.664 38.000 0.090 0.000 1.037 299 I HN 0.252 nan 8.210 nan 0.000 0.401 300 L N 0.100 121.424 121.223 0.168 0.000 2.042 300 L HA -0.255 4.088 4.340 0.005 0.000 0.210 300 L C 2.541 179.512 176.870 0.169 0.000 1.076 300 L CA 1.418 56.364 54.840 0.175 0.000 0.749 300 L CB -0.594 41.610 42.059 0.241 0.000 0.893 300 L HN 0.314 nan 8.230 nan 0.000 0.432 301 L N -1.007 120.345 121.223 0.215 0.000 2.141 301 L HA -0.147 4.196 4.340 0.005 0.000 0.209 301 L C 2.928 179.945 176.870 0.245 0.000 1.094 301 L CA 0.820 55.780 54.840 0.201 0.000 0.763 301 L CB -0.433 41.759 42.059 0.221 0.000 0.908 301 L HN 0.248 nan 8.230 nan 0.000 0.437 302 R N -0.004 120.632 120.500 0.226 0.000 2.066 302 R HA -0.130 4.213 4.340 0.005 0.000 0.232 302 R C 2.319 178.824 176.300 0.340 0.000 1.131 302 R CA 1.442 57.707 56.100 0.276 0.000 0.955 302 R CB -0.369 30.044 30.300 0.188 0.000 0.851 302 R HN 0.332 nan 8.270 nan 0.000 0.432 303 A N -0.048 122.895 122.820 0.204 0.000 1.859 303 A HA -0.125 4.198 4.320 0.005 0.000 0.217 303 A C 1.896 179.513 177.584 0.055 0.000 1.198 303 A CA 2.027 54.141 52.037 0.128 0.000 0.629 303 A CB -0.787 18.271 19.000 0.097 0.000 0.830 303 A HN 0.474 nan 8.150 nan 0.000 0.446 304 G N -1.492 107.334 108.800 0.044 0.000 3.690 304 G HA2 0.234 4.197 3.960 0.005 0.000 0.283 304 G HA3 0.234 4.197 3.960 0.005 0.000 0.283 304 G C 0.980 175.819 174.900 -0.100 0.000 1.057 304 G CA 0.386 45.444 45.100 -0.069 0.000 0.821 304 G HN 0.747 nan 8.290 nan 0.000 0.526 305 W N 1.885 123.150 121.300 -0.057 0.000 2.338 305 W HA -0.236 4.427 4.660 0.005 0.000 0.304 305 W C 1.385 177.837 176.519 -0.112 0.000 1.212 305 W CA 1.119 58.404 57.345 -0.100 0.000 1.264 305 W CB -0.862 28.530 29.460 -0.113 0.000 1.142 305 W HN 0.480 nan 8.180 nan 0.000 0.512 306 N N 0.628 118.578 118.700 -1.250 0.000 2.216 306 N HA -0.198 4.545 4.740 0.005 0.000 0.183 306 N C 1.641 176.852 175.510 -0.498 0.000 1.017 306 N CA 1.547 53.925 53.050 -1.119 0.000 0.861 306 N CB -0.763 36.846 38.487 -1.464 0.000 0.986 306 N HN 0.267 nan 8.380 nan 0.000 0.428 307 E N 0.866 120.824 120.200 -0.403 0.000 2.047 307 E HA -0.083 4.270 4.350 0.005 0.000 0.191 307 E C 2.115 178.556 176.600 -0.265 0.000 0.987 307 E CA 0.944 57.173 56.400 -0.284 0.000 0.799 307 E CB -0.109 29.459 29.700 -0.221 0.000 0.752 307 E HN 0.394 nan 8.360 nan 0.000 0.449 308 L N 0.514 121.590 121.223 -0.245 0.000 2.012 308 L HA -0.242 4.101 4.340 0.005 0.000 0.210 308 L C 2.555 179.255 176.870 -0.283 0.000 1.073 308 L CA 0.761 55.430 54.840 -0.286 0.000 0.748 308 L CB -0.464 41.435 42.059 -0.267 0.000 0.891 308 L HN 0.153 nan 8.230 nan 0.000 0.431 309 L N -0.269 120.851 121.223 -0.171 0.000 2.017 309 L HA -0.208 4.135 4.340 0.005 0.000 0.208 309 L C 2.354 179.177 176.870 -0.079 0.000 1.073 309 L CA 1.744 56.543 54.840 -0.068 0.000 0.745 309 L CB -0.398 41.718 42.059 0.096 0.000 0.894 309 L HN 0.099 nan 8.230 nan 0.000 0.432 310 I N -1.121 119.334 120.570 -0.192 0.000 2.127 310 I HA -0.353 3.820 4.170 0.005 0.000 0.241 310 I C 2.579 178.240 176.117 -0.760 0.000 1.075 310 I CA 1.318 62.303 61.300 -0.525 0.000 1.334 310 I CB -0.633 37.137 38.000 -0.383 0.000 1.040 310 I HN 0.268 nan 8.210 nan 0.000 0.405 311 A N -0.146 122.399 122.820 -0.459 0.000 1.948 311 A HA -0.253 4.070 4.320 0.005 0.000 0.220 311 A C 2.477 179.852 177.584 -0.348 0.000 1.177 311 A CA 2.486 54.295 52.037 -0.380 0.000 0.636 311 A CB -0.778 18.049 19.000 -0.289 0.000 0.815 311 A HN 0.410 nan 8.150 nan 0.000 0.449 312 S N -0.862 114.642 115.700 -0.326 0.000 2.357 312 S HA -0.067 4.406 4.470 0.005 0.000 0.221 312 S C 1.632 176.168 174.600 -0.108 0.000 1.031 312 S CA 1.480 59.543 58.200 -0.228 0.000 0.982 312 S CB -0.500 62.556 63.200 -0.241 0.000 0.853 312 S HN 0.861 nan 8.310 nan 0.000 0.458 313 F N 2.831 122.708 119.950 -0.122 0.000 2.407 313 F HA 0.055 4.585 4.527 0.004 0.000 0.299 313 F C 2.104 177.836 175.800 -0.112 0.000 1.097 313 F CA 0.991 58.925 58.000 -0.108 0.000 1.422 313 F CB -1.236 37.695 39.000 -0.114 0.000 1.067 313 F HN 0.192 nan 8.300 nan 0.000 0.539 314 S N -0.877 114.488 115.700 -0.558 0.000 2.406 314 S HA -0.215 4.258 4.470 0.005 0.000 0.228 314 S C 2.077 176.582 174.600 -0.159 0.000 1.020 314 S CA 1.111 59.067 58.200 -0.408 0.000 0.965 314 S CB -1.223 61.621 63.200 -0.595 0.000 0.798 314 S HN 0.667 nan 8.310 nan 0.000 0.488 315 H N 1.932 120.880 119.070 -0.203 0.000 2.502 315 H HA 0.189 4.748 4.556 0.005 0.000 0.283 315 H C 2.250 177.532 175.328 -0.076 0.000 1.015 315 H CA 1.116 57.087 56.048 -0.128 0.000 1.298 315 H CB -0.129 29.556 29.762 -0.129 0.000 1.411 315 H HN 0.472 nan 8.280 nan 0.000 0.556 316 R N 0.064 120.617 120.500 0.087 0.000 2.193 316 R HA 0.002 4.345 4.340 0.005 0.000 0.213 316 R C 1.334 177.629 176.300 -0.008 0.000 1.055 316 R CA 0.992 57.130 56.100 0.063 0.000 0.995 316 R CB 0.219 30.554 30.300 0.060 0.000 0.893 316 R HN 0.063 nan 8.270 nan 0.000 0.459 317 S N 0.729 116.413 115.700 -0.027 0.000 2.593 317 S HA 0.100 4.573 4.470 0.005 0.000 0.217 317 S C 1.561 176.112 174.600 -0.082 0.000 0.966 317 S CA 0.068 58.234 58.200 -0.058 0.000 0.914 317 S CB -0.003 63.176 63.200 -0.035 0.000 0.776 317 S HN 0.301 nan 8.310 nan 0.000 0.523 318 I N 1.837 122.331 120.570 -0.126 0.000 2.381 318 I HA -0.313 3.860 4.170 0.005 0.000 0.255 318 I C 2.578 178.649 176.117 -0.076 0.000 1.140 318 I CA 1.248 62.464 61.300 -0.140 0.000 1.404 318 I CB -0.483 37.379 38.000 -0.231 0.000 1.075 318 I HN 0.318 nan 8.210 nan 0.000 0.433 319 A N 0.372 123.163 122.820 -0.048 0.000 1.854 319 A HA -0.020 4.303 4.320 0.005 0.000 0.214 319 A C 1.510 179.107 177.584 0.021 0.000 1.192 319 A CA 0.579 52.612 52.037 -0.006 0.000 0.611 319 A CB -0.763 18.246 19.000 0.014 0.000 0.832 319 A HN 0.153 nan 8.150 nan 0.000 0.442 320 V N 0.299 120.227 119.914 0.022 0.000 3.178 320 V HA 0.112 4.235 4.120 0.005 0.000 0.306 320 V C 1.260 177.387 176.094 0.056 0.000 1.107 320 V CA 0.768 63.108 62.300 0.066 0.000 1.195 320 V CB 0.879 32.707 31.823 0.008 0.000 0.993 320 V HN 0.704 nan 8.190 nan 0.000 0.493 321 K N 2.694 123.161 120.400 0.111 0.000 2.401 321 K HA 0.050 4.374 4.320 0.005 0.000 0.176 321 K C 0.414 177.073 176.600 0.098 0.000 1.109 321 K CA 1.372 57.727 56.287 0.112 0.000 1.146 321 K CB -0.275 32.326 32.500 0.168 0.000 1.600 321 K HN 0.810 nan 8.250 nan 0.000 0.474 322 D N 0.887 121.390 120.400 0.171 0.000 2.551 322 D HA 0.281 4.924 4.640 0.005 0.000 0.223 322 D C -0.017 176.356 176.300 0.121 0.000 1.144 322 D CA 0.397 54.500 54.000 0.172 0.000 1.025 322 D CB 0.040 40.967 40.800 0.211 0.000 1.085 322 D HN 0.533 nan 8.370 nan 0.000 0.506 323 G N 0.218 109.032 108.800 0.022 0.000 2.321 323 G HA2 0.403 4.366 3.960 0.005 0.000 0.296 323 G HA3 0.403 4.366 3.960 0.005 0.000 0.296 323 G C -1.311 173.543 174.900 -0.076 0.000 1.287 323 G CA -0.852 44.240 45.100 -0.014 0.000 0.846 323 G HN 0.272 nan 8.290 nan 0.000 0.508 324 I N -2.237 118.286 120.570 -0.078 0.000 2.892 324 I HA 0.841 5.014 4.170 0.005 0.000 0.306 324 I C -1.122 174.846 176.117 -0.249 0.000 1.078 324 I CA -1.336 59.892 61.300 -0.119 0.000 1.032 324 I CB 2.537 40.481 38.000 -0.094 0.000 1.229 324 I HN 0.564 nan 8.210 nan 0.000 0.435 325 L N 5.592 126.665 121.223 -0.249 0.000 2.295 325 L HA 0.512 4.855 4.340 0.005 0.000 0.281 325 L C -0.655 176.099 176.870 -0.195 0.000 1.018 325 L CA -0.742 53.879 54.840 -0.365 0.000 0.841 325 L CB 1.105 42.961 42.059 -0.338 0.000 1.218 325 L HN 0.621 nan 8.230 nan 0.000 0.424 326 L N 4.079 125.188 121.223 -0.190 0.000 2.439 326 L HA 0.196 4.540 4.340 0.005 0.000 0.269 326 L C 1.625 178.449 176.870 -0.076 0.000 1.179 326 L CA -0.157 54.591 54.840 -0.153 0.000 0.828 326 L CB 1.024 42.996 42.059 -0.145 0.000 1.106 326 L HN 0.738 nan 8.230 nan 0.000 0.467 327 A N 1.351 124.140 122.820 -0.052 0.000 2.245 327 A HA -0.148 4.175 4.320 0.005 0.000 0.217 327 A C 1.907 179.486 177.584 -0.009 0.000 1.171 327 A CA 1.848 53.876 52.037 -0.016 0.000 0.688 327 A CB -0.857 18.141 19.000 -0.003 0.000 0.781 327 A HN 0.935 nan 8.150 nan 0.000 0.479 328 T N -5.569 108.975 114.554 -0.016 0.000 3.065 328 T HA 0.416 4.769 4.350 0.005 0.000 0.252 328 T C 1.445 176.153 174.700 0.013 0.000 1.099 328 T CA 1.082 63.180 62.100 -0.003 0.000 1.063 328 T CB 0.337 69.199 68.868 -0.009 0.000 0.948 328 T HN 1.546 nan 8.240 nan 0.000 0.506 329 G N 1.112 109.923 108.800 0.018 0.000 2.218 329 G HA2 -0.150 3.813 3.960 0.005 0.000 0.216 329 G HA3 -0.150 3.813 3.960 0.005 0.000 0.216 329 G C -0.069 174.903 174.900 0.120 0.000 0.994 329 G CA -0.163 44.972 45.100 0.059 0.000 0.637 329 G HN 0.591 nan 8.290 nan 0.000 0.505 330 L N 0.988 122.262 121.223 0.085 0.000 2.436 330 L HA 0.675 5.018 4.340 0.005 0.000 0.265 330 L C 0.850 177.823 176.870 0.171 0.000 1.168 330 L CA -0.858 54.064 54.840 0.136 0.000 0.815 330 L CB 0.554 42.650 42.059 0.061 0.000 1.109 330 L HN 0.146 nan 8.230 nan 0.000 0.462 331 H N -0.012 119.074 119.070 0.028 0.000 2.595 331 H HA 0.721 5.280 4.556 0.005 0.000 0.346 331 H C -0.903 174.450 175.328 0.042 0.000 1.181 331 H CA -0.613 55.450 56.048 0.026 0.000 1.242 331 H CB 2.005 31.825 29.762 0.097 0.000 1.652 331 H HN 0.175 nan 8.280 nan 0.000 0.548 332 V N 1.888 121.859 119.914 0.095 0.000 2.655 332 V HA 0.217 4.340 4.120 0.005 0.000 0.301 332 V C -0.901 175.219 176.094 0.043 0.000 1.082 332 V CA -0.803 61.560 62.300 0.105 0.000 0.899 332 V CB 1.261 33.152 31.823 0.114 0.000 1.014 332 V HN 0.782 nan 8.190 nan 0.000 0.429 333 H N 1.695 120.793 119.070 0.046 0.000 2.595 333 H HA 0.593 5.153 4.556 0.005 0.000 0.346 333 H C 1.032 176.274 175.328 -0.142 0.000 1.181 333 H CA -0.521 55.558 56.048 0.052 0.000 1.242 333 H CB 1.182 30.973 29.762 0.047 0.000 1.652 333 H HN 0.599 nan 8.280 nan 0.000 0.548 334 R N 1.357 121.932 120.500 0.124 0.000 2.191 334 R HA -0.322 4.021 4.340 0.005 0.000 0.248 334 R C 1.482 177.746 176.300 -0.060 0.000 1.127 334 R CA 2.747 58.873 56.100 0.043 0.000 0.943 334 R CB -0.583 29.779 30.300 0.104 0.000 0.891 334 R HN 0.946 nan 8.270 nan 0.000 0.439 335 N N -1.078 117.580 118.700 -0.069 0.000 2.120 335 N HA -0.149 4.594 4.740 0.005 0.000 0.188 335 N C 1.577 177.063 175.510 -0.040 0.000 1.024 335 N CA 1.453 54.449 53.050 -0.091 0.000 0.852 335 N CB -0.328 38.112 38.487 -0.078 0.000 1.003 335 N HN 0.099 nan 8.380 nan 0.000 0.424 336 S N 0.834 116.494 115.700 -0.067 0.000 2.374 336 S HA -0.160 4.313 4.470 0.005 0.000 0.227 336 S C 2.267 176.788 174.600 -0.131 0.000 1.037 336 S CA 1.221 59.373 58.200 -0.079 0.000 1.024 336 S CB -0.509 62.652 63.200 -0.065 0.000 0.861 336 S HN 0.629 nan 8.310 nan 0.000 0.456 337 A N 1.184 123.823 122.820 -0.301 0.000 1.898 337 A HA -0.121 4.202 4.320 0.005 0.000 0.216 337 A C 1.809 179.337 177.584 -0.093 0.000 1.181 337 A CA 1.672 53.503 52.037 -0.342 0.000 0.620 337 A CB -0.861 17.598 19.000 -0.901 0.000 0.819 337 A HN 0.513 nan 8.150 nan 0.000 0.442 338 H N 0.067 119.053 119.070 -0.139 0.000 2.293 338 H HA -0.054 4.505 4.556 0.005 0.000 0.300 338 H C 2.518 177.835 175.328 -0.019 0.000 1.082 338 H CA 1.914 57.936 56.048 -0.044 0.000 1.308 338 H CB -0.264 29.478 29.762 -0.033 0.000 1.375 338 H HN 0.449 nan 8.280 nan 0.000 0.495 339 S N -0.185 115.576 115.700 0.103 0.000 2.440 339 S HA -0.122 4.351 4.470 0.005 0.000 0.238 339 S C 2.133 176.761 174.600 0.047 0.000 1.010 339 S CA 0.813 59.046 58.200 0.056 0.000 0.972 339 S CB -0.195 63.022 63.200 0.027 0.000 0.774 339 S HN 0.569 nan 8.310 nan 0.000 0.501 340 A N 0.259 123.100 122.820 0.036 0.000 2.218 340 A HA 0.514 4.837 4.320 0.005 0.000 0.209 340 A C 1.673 179.329 177.584 0.119 0.000 1.168 340 A CA 0.692 52.763 52.037 0.056 0.000 0.804 340 A CB -0.656 18.351 19.000 0.011 0.000 0.834 340 A HN 0.842 nan 8.150 nan 0.000 0.482 341 G N -1.138 107.710 108.800 0.080 0.000 2.148 341 G HA2 -0.226 3.737 3.960 0.005 0.000 0.254 341 G HA3 -0.226 3.737 3.960 0.005 0.000 0.254 341 G C 0.696 175.662 174.900 0.112 0.000 0.981 341 G CA 0.859 46.004 45.100 0.076 0.000 0.670 341 G HN 1.645 nan 8.290 nan 0.000 0.528 342 V N -1.926 118.054 119.914 0.111 0.000 3.006 342 V HA 0.730 4.853 4.120 0.005 0.000 0.357 342 V C 1.332 177.446 176.094 0.033 0.000 1.377 342 V CA 0.432 62.840 62.300 0.180 0.000 1.198 342 V CB -0.082 31.895 31.823 0.256 0.000 1.216 342 V HN 0.961 nan 8.190 nan 0.000 0.520 343 G N -0.396 108.293 108.800 -0.185 0.000 2.529 343 G HA2 0.464 4.427 3.960 0.005 0.000 0.277 343 G HA3 0.464 4.427 3.960 0.005 0.000 0.277 343 G C 1.076 175.872 174.900 -0.173 0.000 1.383 343 G CA 0.603 45.442 45.100 -0.435 0.000 1.050 343 G HN 1.573 nan 8.290 nan 0.000 0.526 344 A N -1.109 121.635 122.820 -0.127 0.000 1.344 344 A HA -0.272 4.051 4.320 0.005 0.000 0.222 344 A C 2.084 179.686 177.584 0.030 0.000 0.364 344 A CA 2.039 54.070 52.037 -0.010 0.000 1.096 344 A CB -1.675 17.312 19.000 -0.021 0.000 1.468 344 A HN 1.380 nan 8.150 nan 0.000 0.722 345 I N -1.141 119.439 120.570 0.016 0.000 2.500 345 I HA 0.008 4.181 4.170 0.005 0.000 0.252 345 I C 2.002 178.138 176.117 0.032 0.000 1.142 345 I CA 2.497 63.776 61.300 -0.034 0.000 1.451 345 I CB -0.574 37.303 38.000 -0.206 0.000 1.093 345 I HN 0.608 nan 8.210 nan 0.000 0.430 346 F N 2.017 121.936 119.950 -0.051 0.000 2.234 346 F HA -0.139 4.391 4.527 0.005 0.000 0.296 346 F C 1.823 177.639 175.800 0.027 0.000 1.089 346 F CA 1.585 59.585 58.000 0.001 0.000 1.343 346 F CB -0.232 38.775 39.000 0.012 0.000 1.040 346 F HN 0.095 nan 8.300 nan 0.000 0.498 347 D N -0.344 120.242 120.400 0.309 0.000 2.183 347 D HA -0.065 4.578 4.640 0.005 0.000 0.203 347 D C 2.185 178.529 176.300 0.072 0.000 0.969 347 D CA 1.004 55.143 54.000 0.231 0.000 0.842 347 D CB -0.132 40.809 40.800 0.236 0.000 0.957 347 D HN 0.219 nan 8.370 nan 0.000 0.484 348 R N -0.094 120.422 120.500 0.026 0.000 2.193 348 R HA 0.043 4.387 4.340 0.005 0.000 0.213 348 R C 1.943 178.200 176.300 -0.072 0.000 1.055 348 R CA 0.161 56.250 56.100 -0.020 0.000 0.995 348 R CB 0.049 30.335 30.300 -0.023 0.000 0.893 348 R HN 0.082 nan 8.270 nan 0.000 0.459 349 V N 1.239 121.085 119.914 -0.113 0.000 2.358 349 V HA -0.213 3.910 4.120 0.005 0.000 0.246 349 V C 2.151 178.134 176.094 -0.186 0.000 1.047 349 V CA 1.561 63.751 62.300 -0.184 0.000 1.035 349 V CB -0.255 31.421 31.823 -0.245 0.000 0.658 349 V HN 0.312 nan 8.190 nan 0.000 0.452 350 L N 0.345 121.466 121.223 -0.170 0.000 2.131 350 L HA -0.150 4.193 4.340 0.005 0.000 0.210 350 L C 2.586 179.414 176.870 -0.070 0.000 1.092 350 L CA 2.118 56.888 54.840 -0.117 0.000 0.759 350 L CB -0.754 41.282 42.059 -0.039 0.000 0.903 350 L HN 0.616 nan 8.230 nan 0.000 0.435 351 T N -5.058 109.465 114.554 -0.052 0.000 3.034 351 T HA 0.032 4.386 4.350 0.005 0.000 0.248 351 T C 1.589 176.255 174.700 -0.057 0.000 1.040 351 T CA -0.036 62.040 62.100 -0.040 0.000 1.107 351 T CB 0.134 68.993 68.868 -0.015 0.000 0.932 351 T HN 0.098 nan 8.240 nan 0.000 0.474 352 E N 0.976 121.133 120.200 -0.071 0.000 2.299 352 E HA 0.282 4.635 4.350 0.005 0.000 0.193 352 E C 1.781 178.320 176.600 -0.103 0.000 0.998 352 E CA 0.384 56.736 56.400 -0.079 0.000 0.851 352 E CB 0.251 29.904 29.700 -0.078 0.000 0.795 352 E HN 0.540 nan 8.360 nan 0.000 0.492 353 L N -0.938 120.209 121.223 -0.128 0.000 2.919 353 L HA 0.094 4.437 4.340 0.005 0.000 0.169 353 L C 2.214 178.997 176.870 -0.145 0.000 1.228 353 L CA 0.122 54.868 54.840 -0.155 0.000 0.862 353 L CB -0.695 41.229 42.059 -0.226 0.000 1.313 353 L HN -0.154 nan 8.230 nan 0.000 0.526 354 V N 0.073 119.892 119.914 -0.158 0.000 2.215 354 V HA -0.339 3.784 4.120 0.005 0.000 0.246 354 V C 2.668 178.696 176.094 -0.110 0.000 1.047 354 V CA 2.412 64.628 62.300 -0.141 0.000 0.999 354 V CB -0.837 30.909 31.823 -0.129 0.000 0.635 354 V HN 0.581 nan 8.190 nan 0.000 0.450 355 S N -0.934 114.715 115.700 -0.085 0.000 2.413 355 S HA -0.298 4.175 4.470 0.005 0.000 0.237 355 S C 2.029 176.590 174.600 -0.064 0.000 1.044 355 S CA 1.898 60.061 58.200 -0.062 0.000 1.024 355 S CB -0.289 62.886 63.200 -0.043 0.000 0.829 355 S HN 0.486 nan 8.310 nan 0.000 0.475 356 K N 0.248 120.604 120.400 -0.074 0.000 2.186 356 K HA 0.211 4.534 4.320 0.005 0.000 0.202 356 K C 2.095 178.650 176.600 -0.074 0.000 1.052 356 K CA 0.892 57.138 56.287 -0.069 0.000 0.965 356 K CB -0.355 32.102 32.500 -0.071 0.000 0.746 356 K HN 0.529 nan 8.250 nan 0.000 0.457 357 M N -0.055 119.490 119.600 -0.092 0.000 2.254 357 M HA -0.062 4.421 4.480 0.005 0.000 0.265 357 M C 2.294 178.525 176.300 -0.114 0.000 1.066 357 M CA 1.166 56.407 55.300 -0.098 0.000 1.123 357 M CB -0.232 32.290 32.600 -0.130 0.000 1.388 357 M HN 0.032 nan 8.290 nan 0.000 0.425 358 R N 1.092 121.523 120.500 -0.115 0.000 2.070 358 R HA -0.173 4.170 4.340 0.005 0.000 0.233 358 R C 1.426 177.688 176.300 -0.064 0.000 1.137 358 R CA 2.293 58.335 56.100 -0.096 0.000 0.945 358 R CB -0.240 30.013 30.300 -0.079 0.000 0.845 358 R HN 0.202 nan 8.270 nan 0.000 0.430 359 D N 0.917 121.284 120.400 -0.055 0.000 2.127 359 D HA -0.246 4.397 4.640 0.005 0.000 0.190 359 D C 1.805 178.079 176.300 -0.044 0.000 1.000 359 D CA 2.371 56.346 54.000 -0.043 0.000 0.839 359 D CB -0.213 40.562 40.800 -0.041 0.000 0.955 359 D HN 0.511 nan 8.370 nan 0.000 0.446 360 M N -0.989 118.578 119.600 -0.055 0.000 2.563 360 M HA 0.197 4.680 4.480 0.005 0.000 0.231 360 M C -0.445 175.815 176.300 -0.068 0.000 1.136 360 M CA 0.301 55.560 55.300 -0.068 0.000 1.026 360 M CB 0.072 32.623 32.600 -0.082 0.000 1.597 360 M HN -0.175 nan 8.290 nan 0.000 0.495 361 Q N 2.273 122.047 119.800 -0.044 0.000 2.435 361 Q HA -0.155 4.188 4.340 0.005 0.000 0.312 361 Q C -0.138 175.880 176.000 0.029 0.000 1.333 361 Q CA 0.932 56.727 55.803 -0.013 0.000 0.883 361 Q CB -1.840 26.911 28.738 0.022 0.000 1.170 361 Q HN 0.890 nan 8.270 nan 0.000 0.443 362 M N -0.363 119.255 119.600 0.030 0.000 2.248 362 M HA 0.250 4.733 4.480 0.005 0.000 0.345 362 M C 0.109 176.574 176.300 0.274 0.000 1.243 362 M CA 0.229 55.597 55.300 0.115 0.000 1.090 362 M CB 0.448 33.111 32.600 0.104 0.000 1.683 362 M HN 0.164 nan 8.290 nan 0.000 0.450 363 D N 2.589 123.144 120.400 0.259 0.000 2.340 363 D HA 0.265 4.908 4.640 0.005 0.000 0.251 363 D C 0.087 176.440 176.300 0.089 0.000 1.080 363 D CA -0.814 53.335 54.000 0.249 0.000 0.971 363 D CB 0.878 41.847 40.800 0.282 0.000 1.137 363 D HN 0.707 nan 8.370 nan 0.000 0.475 364 K N -0.344 120.067 120.400 0.018 0.000 2.293 364 K HA -0.152 4.172 4.320 0.005 0.000 0.204 364 K C 1.505 178.038 176.600 -0.112 0.000 1.045 364 K CA 1.537 57.742 56.287 -0.136 0.000 0.933 364 K CB -0.346 32.124 32.500 -0.050 0.000 0.736 364 K HN 0.484 nan 8.250 nan 0.000 0.463 365 T N 0.811 115.310 114.554 -0.092 0.000 2.851 365 T HA -0.076 4.277 4.350 0.005 0.000 0.262 365 T C 1.585 176.163 174.700 -0.204 0.000 1.043 365 T CA 0.988 62.966 62.100 -0.203 0.000 1.140 365 T CB -0.027 68.570 68.868 -0.450 0.000 0.872 365 T HN 0.295 nan 8.240 nan 0.000 0.446 366 E N 0.663 120.783 120.200 -0.134 0.000 2.072 366 E HA -0.061 4.292 4.350 0.005 0.000 0.191 366 E C 2.079 178.652 176.600 -0.045 0.000 0.985 366 E CA 0.616 56.993 56.400 -0.038 0.000 0.801 366 E CB -0.226 29.518 29.700 0.073 0.000 0.750 366 E HN 0.172 nan 8.360 nan 0.000 0.452 367 L N 0.702 121.859 121.223 -0.110 0.000 1.971 367 L HA -0.135 4.208 4.340 0.005 0.000 0.215 367 L C 2.236 179.033 176.870 -0.122 0.000 1.072 367 L CA 2.454 57.180 54.840 -0.190 0.000 0.758 367 L CB -1.054 40.711 42.059 -0.490 0.000 0.889 367 L HN 0.149 nan 8.230 nan 0.000 0.433 368 G N -1.558 107.196 108.800 -0.076 0.000 2.442 368 G HA2 -0.288 3.675 3.960 0.005 0.000 0.219 368 G HA3 -0.288 3.675 3.960 0.005 0.000 0.219 368 G C 1.586 176.560 174.900 0.123 0.000 1.141 368 G CA 1.074 46.225 45.100 0.086 0.000 0.763 368 G HN 0.567 nan 8.290 nan 0.000 0.554 369 C N -0.029 119.297 119.300 0.042 0.000 2.457 369 C HA 0.170 4.634 4.460 0.005 0.000 0.278 369 C C 2.889 177.927 174.990 0.081 0.000 1.309 369 C CA 0.291 59.350 59.018 0.069 0.000 1.735 369 C CB -0.934 26.841 27.740 0.058 0.000 1.992 369 C HN 0.438 nan 8.230 nan 0.000 0.493 370 L N 0.290 121.538 121.223 0.041 0.000 2.005 370 L HA -0.134 4.209 4.340 0.005 0.000 0.207 370 L C 2.918 179.792 176.870 0.005 0.000 1.072 370 L CA 1.492 56.343 54.840 0.019 0.000 0.744 370 L CB -0.697 41.346 42.059 -0.026 0.000 0.895 370 L HN 0.320 nan 8.230 nan 0.000 0.433 371 R N 0.033 120.520 120.500 -0.022 0.000 2.105 371 R HA -0.167 4.176 4.340 0.005 0.000 0.239 371 R C 2.342 178.718 176.300 0.127 0.000 1.135 371 R CA 1.396 57.464 56.100 -0.053 0.000 0.967 371 R CB -0.561 29.573 30.300 -0.276 0.000 0.861 371 R HN 0.374 nan 8.270 nan 0.000 0.442 372 A N 1.426 124.386 122.820 0.232 0.000 1.902 372 A HA -0.123 4.200 4.320 0.005 0.000 0.217 372 A C 2.186 179.819 177.584 0.081 0.000 1.181 372 A CA 1.073 53.200 52.037 0.149 0.000 0.623 372 A CB -0.424 18.677 19.000 0.169 0.000 0.818 372 A HN 0.158 nan 8.150 nan 0.000 0.443 373 I N -0.426 120.193 120.570 0.081 0.000 2.179 373 I HA -0.231 3.942 4.170 0.005 0.000 0.242 373 I C 2.379 178.513 176.117 0.027 0.000 1.088 373 I CA 1.279 62.596 61.300 0.028 0.000 1.357 373 I CB -0.421 37.578 38.000 -0.001 0.000 1.051 373 I HN 0.155 nan 8.210 nan 0.000 0.409 374 V N 0.916 120.832 119.914 0.003 0.000 2.324 374 V HA -0.302 3.822 4.120 0.005 0.000 0.250 374 V C 2.425 178.494 176.094 -0.041 0.000 1.060 374 V CA 1.906 64.191 62.300 -0.025 0.000 1.042 374 V CB -0.620 31.163 31.823 -0.067 0.000 0.650 374 V HN 0.385 nan 8.190 nan 0.000 0.450 375 L N -0.639 120.527 121.223 -0.096 0.000 2.046 375 L HA -0.014 4.329 4.340 0.005 0.000 0.208 375 L C 1.039 177.769 176.870 -0.233 0.000 1.077 375 L CA 1.692 56.399 54.840 -0.220 0.000 0.747 375 L CB -0.567 41.239 42.059 -0.421 0.000 0.896 375 L HN 0.254 nan 8.230 nan 0.000 0.432 376 F N 1.544 121.521 119.950 0.046 0.000 2.567 376 F HA 0.275 4.805 4.527 0.004 0.000 0.352 376 F C 0.562 176.378 175.800 0.026 0.000 1.229 376 F CA -0.560 57.466 58.000 0.043 0.000 1.228 376 F CB -1.001 38.003 39.000 0.007 0.000 1.568 376 F HN 0.088 nan 8.300 nan 0.000 0.634 377 N N 3.879 122.684 118.700 0.174 0.000 2.558 377 N HA 0.253 4.996 4.740 0.005 0.000 0.242 377 N C -2.028 173.553 175.510 0.118 0.000 0.979 377 N CA -2.179 50.944 53.050 0.122 0.000 0.931 377 N CB 1.722 40.256 38.487 0.079 0.000 1.122 377 N HN 0.048 nan 8.380 nan 0.000 0.508 378 P HA -0.061 nan 4.420 nan 0.000 0.221 378 P C 0.296 177.639 177.300 0.072 0.000 1.145 378 P CA 1.039 64.192 63.100 0.088 0.000 0.795 378 P CB 0.424 32.168 31.700 0.075 0.000 0.775 379 D N -1.216 119.225 120.400 0.068 0.000 2.363 379 D HA 0.027 4.670 4.640 0.005 0.000 0.226 379 D C 0.277 176.610 176.300 0.055 0.000 1.020 379 D CA 0.544 54.577 54.000 0.055 0.000 0.892 379 D CB -0.081 40.749 40.800 0.049 0.000 0.900 379 D HN 0.161 nan 8.370 nan 0.000 0.531 380 S N 1.084 116.823 115.700 0.065 0.000 2.560 380 S HA 0.071 4.544 4.470 0.005 0.000 0.284 380 S C 0.575 175.211 174.600 0.059 0.000 1.327 380 S CA -0.065 58.174 58.200 0.066 0.000 1.055 380 S CB 1.351 64.599 63.200 0.081 0.000 0.868 380 S HN 0.051 nan 8.310 nan 0.000 0.506 381 K N 0.985 121.418 120.400 0.054 0.000 2.185 381 K HA 0.464 4.787 4.320 0.005 0.000 0.271 381 K C 1.248 177.876 176.600 0.047 0.000 1.013 381 K CA 0.254 56.569 56.287 0.046 0.000 0.943 381 K CB 0.772 33.296 32.500 0.041 0.000 0.998 381 K HN 0.877 nan 8.250 nan 0.000 0.468 382 G N 1.044 109.868 108.800 0.040 0.000 2.213 382 G HA2 -0.230 3.733 3.960 0.005 0.000 0.236 382 G HA3 -0.230 3.733 3.960 0.005 0.000 0.236 382 G C -0.113 174.809 174.900 0.036 0.000 0.991 382 G CA -0.477 44.645 45.100 0.037 0.000 0.629 382 G HN 0.397 nan 8.290 nan 0.000 0.517 383 L N 2.197 123.446 121.223 0.043 0.000 2.559 383 L HA 0.320 4.663 4.340 0.005 0.000 0.282 383 L C 2.183 179.072 176.870 0.031 0.000 1.232 383 L CA 1.355 56.221 54.840 0.044 0.000 0.885 383 L CB 1.084 43.175 42.059 0.055 0.000 1.131 383 L HN 0.612 nan 8.230 nan 0.000 0.498 384 S N 2.595 118.310 115.700 0.024 0.000 2.371 384 S HA -0.039 4.435 4.470 0.005 0.000 0.224 384 S C 0.864 175.472 174.600 0.013 0.000 1.029 384 S CA 0.700 58.908 58.200 0.014 0.000 0.978 384 S CB -0.083 63.120 63.200 0.005 0.000 0.833 384 S HN 0.709 nan 8.310 nan 0.000 0.466 385 N N 1.253 119.962 118.700 0.016 0.000 2.648 385 N HA 0.392 5.136 4.740 0.005 0.000 0.261 385 N C -2.795 172.729 175.510 0.022 0.000 1.138 385 N CA -1.734 51.323 53.050 0.012 0.000 0.804 385 N CB 1.868 40.354 38.487 -0.001 0.000 1.237 385 N HN -0.029 nan 8.380 nan 0.000 0.532 386 P HA -0.014 nan 4.420 nan 0.000 0.217 386 P C 1.121 178.437 177.300 0.027 0.000 1.150 386 P CA 1.015 64.137 63.100 0.036 0.000 0.832 386 P CB 0.416 32.137 31.700 0.034 0.000 0.787 387 A N 0.157 122.984 122.820 0.013 0.000 1.883 387 A HA -0.270 4.053 4.320 0.005 0.000 0.217 387 A C 2.178 179.751 177.584 -0.018 0.000 1.186 387 A CA 1.818 53.855 52.037 0.000 0.000 0.624 387 A CB -1.279 17.717 19.000 -0.006 0.000 0.822 387 A HN 0.168 nan 8.150 nan 0.000 0.444 388 E N -0.484 119.701 120.200 -0.026 0.000 2.038 388 E HA -0.152 4.201 4.350 0.005 0.000 0.195 388 E C 2.048 178.605 176.600 -0.070 0.000 1.000 388 E CA 1.490 57.855 56.400 -0.058 0.000 0.803 388 E CB -0.349 29.322 29.700 -0.048 0.000 0.750 388 E HN 0.390 nan 8.360 nan 0.000 0.448 389 V N 1.416 121.328 119.914 -0.004 0.000 2.332 389 V HA -0.285 3.838 4.120 0.005 0.000 0.248 389 V C 2.368 178.465 176.094 0.005 0.000 1.055 389 V CA 2.139 64.468 62.300 0.049 0.000 1.038 389 V CB -0.558 31.351 31.823 0.143 0.000 0.651 389 V HN 0.263 nan 8.190 nan 0.000 0.450 390 E N 1.134 121.341 120.200 0.010 0.000 2.023 390 E HA -0.229 4.124 4.350 0.005 0.000 0.196 390 E C 2.164 178.747 176.600 -0.029 0.000 1.003 390 E CA 2.056 58.465 56.400 0.016 0.000 0.809 390 E CB -0.697 29.018 29.700 0.025 0.000 0.755 390 E HN 0.462 nan 8.360 nan 0.000 0.449 391 A N 0.703 123.487 122.820 -0.060 0.000 1.892 391 A HA -0.191 4.132 4.320 0.005 0.000 0.218 391 A C 2.461 179.945 177.584 -0.166 0.000 1.188 391 A CA 1.854 53.839 52.037 -0.088 0.000 0.631 391 A CB -0.992 17.949 19.000 -0.097 0.000 0.822 391 A HN 0.378 nan 8.150 nan 0.000 0.447 392 L N -1.138 119.910 121.223 -0.290 0.000 2.042 392 L HA -0.220 4.123 4.340 0.005 0.000 0.210 392 L C 2.855 179.456 176.870 -0.449 0.000 1.076 392 L CA 1.864 56.401 54.840 -0.506 0.000 0.749 392 L CB -0.558 40.892 42.059 -1.015 0.000 0.893 392 L HN 0.481 nan 8.230 nan 0.000 0.432 393 R N 0.538 120.843 120.500 -0.325 0.000 2.081 393 R HA -0.185 4.159 4.340 0.005 0.000 0.235 393 R C 2.025 178.119 176.300 -0.343 0.000 1.131 393 R CA 1.606 57.564 56.100 -0.237 0.000 0.960 393 R CB -0.154 30.076 30.300 -0.116 0.000 0.856 393 R HN 0.440 nan 8.270 nan 0.000 0.436 394 E N 0.248 120.382 120.200 -0.109 0.000 2.204 394 E HA -0.175 4.179 4.350 0.005 0.000 0.195 394 E C 1.897 178.543 176.600 0.077 0.000 0.990 394 E CA 1.005 57.478 56.400 0.122 0.000 0.821 394 E CB 0.102 29.893 29.700 0.152 0.000 0.750 394 E HN 0.409 nan 8.360 nan 0.000 0.477 395 K N 0.338 120.716 120.400 -0.037 0.000 2.103 395 K HA -0.062 4.261 4.320 0.005 0.000 0.204 395 K C 2.174 178.782 176.600 0.013 0.000 1.052 395 K CA 0.803 57.082 56.287 -0.015 0.000 0.945 395 K CB 0.046 32.512 32.500 -0.056 0.000 0.722 395 K HN -0.036 nan 8.250 nan 0.000 0.443 396 V N 0.848 120.742 119.914 -0.034 0.000 2.407 396 V HA -0.242 3.881 4.120 0.005 0.000 0.248 396 V C 1.928 178.098 176.094 0.128 0.000 1.055 396 V CA 1.571 63.883 62.300 0.021 0.000 1.049 396 V CB -0.623 31.202 31.823 0.003 0.000 0.662 396 V HN 0.200 nan 8.190 nan 0.000 0.455 397 Y N 0.847 121.234 120.300 0.145 0.000 2.145 397 Y HA -0.172 4.382 4.550 0.006 0.000 0.286 397 Y C 2.558 178.480 175.900 0.038 0.000 1.145 397 Y CA 0.981 59.205 58.100 0.208 0.000 1.148 397 Y CB -1.336 37.250 38.460 0.210 0.000 0.981 397 Y HN 0.198 nan 8.280 nan 0.000 0.507 398 A N -0.639 122.287 122.820 0.177 0.000 1.858 398 A HA -0.187 4.136 4.320 0.005 0.000 0.216 398 A C 2.511 180.106 177.584 0.018 0.000 1.190 398 A CA 2.171 54.234 52.037 0.043 0.000 0.617 398 A CB -1.145 17.881 19.000 0.043 0.000 0.827 398 A HN 0.392 nan 8.150 nan 0.000 0.443 399 S N -0.615 115.118 115.700 0.055 0.000 2.383 399 S HA -0.145 4.328 4.470 0.005 0.000 0.229 399 S C 1.865 176.521 174.600 0.094 0.000 1.030 399 S CA 1.521 59.757 58.200 0.060 0.000 1.002 399 S CB -0.400 62.832 63.200 0.054 0.000 0.829 399 S HN 0.505 nan 8.310 nan 0.000 0.467 400 L N 1.822 123.120 121.223 0.125 0.000 2.044 400 L HA 0.067 4.410 4.340 0.005 0.000 0.205 400 L C 2.238 179.187 176.870 0.132 0.000 1.075 400 L CA 1.825 56.785 54.840 0.201 0.000 0.747 400 L CB -0.681 41.588 42.059 0.351 0.000 0.903 400 L HN 0.258 nan 8.230 nan 0.000 0.435 401 E N -0.375 119.683 120.200 -0.237 0.000 2.097 401 E HA -0.277 4.076 4.350 0.005 0.000 0.196 401 E C 2.020 178.534 176.600 -0.144 0.000 1.000 401 E CA 1.292 57.334 56.400 -0.597 0.000 0.804 401 E CB -0.172 28.950 29.700 -0.964 0.000 0.740 401 E HN 0.648 nan 8.360 nan 0.000 0.454 402 A N 0.666 123.458 122.820 -0.046 0.000 1.834 402 A HA -0.246 4.077 4.320 0.005 0.000 0.216 402 A C 2.093 179.754 177.584 0.129 0.000 1.203 402 A CA 1.704 53.761 52.037 0.034 0.000 0.621 402 A CB -1.390 17.633 19.000 0.037 0.000 0.841 402 A HN 0.605 nan 8.150 nan 0.000 0.446 403 Y N 0.310 120.639 120.300 0.048 0.000 2.173 403 Y HA -0.370 4.183 4.550 0.005 0.000 0.282 403 Y C 2.519 178.526 175.900 0.178 0.000 1.192 403 Y CA 1.705 59.861 58.100 0.093 0.000 1.176 403 Y CB -0.766 37.751 38.460 0.096 0.000 0.969 403 Y HN 0.398 nan 8.280 nan 0.000 0.519 404 C N 0.357 119.871 119.300 0.357 0.000 2.476 404 C HA -0.122 4.341 4.460 0.005 0.000 0.278 404 C C 2.601 177.713 174.990 0.204 0.000 1.274 404 C CA 1.283 60.514 59.018 0.354 0.000 1.713 404 C CB -0.944 27.021 27.740 0.374 0.000 2.039 404 C HN 0.508 nan 8.230 nan 0.000 0.484 405 K N -0.587 119.887 120.400 0.124 0.000 2.211 405 K HA -0.191 4.132 4.320 0.005 0.000 0.204 405 K C 1.658 178.281 176.600 0.039 0.000 1.047 405 K CA 1.564 57.894 56.287 0.071 0.000 0.935 405 K CB -0.197 32.324 32.500 0.036 0.000 0.728 405 K HN 0.711 nan 8.250 nan 0.000 0.452 406 H N 0.523 119.552 119.070 -0.067 0.000 2.283 406 H HA -0.023 4.536 4.556 0.006 0.000 0.323 406 H C 1.968 177.154 175.328 -0.237 0.000 1.088 406 H CA 1.586 57.553 56.048 -0.136 0.000 1.511 406 H CB 0.031 29.699 29.762 -0.157 0.000 1.473 406 H HN -0.192 nan 8.280 nan 0.000 0.564 407 K N -0.220 120.043 120.400 -0.228 0.000 2.293 407 K HA -0.172 4.151 4.320 0.005 0.000 0.204 407 K C -0.602 175.530 176.600 -0.781 0.000 1.045 407 K CA 1.498 57.427 56.287 -0.597 0.000 0.933 407 K CB -0.225 31.620 32.500 -1.091 0.000 0.736 407 K HN 0.495 nan 8.250 nan 0.000 0.463 408 Y N -0.614 119.614 120.300 -0.119 0.000 2.535 408 Y HA 0.266 4.819 4.550 0.005 0.000 0.351 408 Y C -2.050 173.821 175.900 -0.049 0.000 1.050 408 Y CA -2.192 55.874 58.100 -0.058 0.000 1.168 408 Y CB 1.580 40.039 38.460 -0.001 0.000 1.116 408 Y HN 0.020 nan 8.280 nan 0.000 0.654 409 P HA -0.128 nan 4.420 nan 0.000 0.220 409 P C 0.350 177.667 177.300 0.028 0.000 1.152 409 P CA 1.316 64.413 63.100 -0.004 0.000 0.812 409 P CB 0.473 32.130 31.700 -0.073 0.000 0.792 410 E N -0.179 120.044 120.200 0.039 0.000 2.512 410 E HA -0.040 4.313 4.350 0.005 0.000 0.195 410 E C 0.699 177.331 176.600 0.053 0.000 1.083 410 E CA 0.459 56.882 56.400 0.038 0.000 0.873 410 E CB -0.731 28.989 29.700 0.034 0.000 0.897 410 E HN 0.406 nan 8.360 nan 0.000 0.514 411 Q N 0.295 120.141 119.800 0.077 0.000 2.907 411 Q HA 0.197 4.540 4.340 0.005 0.000 0.262 411 Q C -2.022 174.018 176.000 0.066 0.000 0.997 411 Q CA -1.741 54.098 55.803 0.061 0.000 0.797 411 Q CB 1.287 30.055 28.738 0.049 0.000 1.228 411 Q HN 0.053 nan 8.270 nan 0.000 0.466 412 P HA -0.182 nan 4.420 nan 0.000 0.215 412 P C 1.035 178.378 177.300 0.071 0.000 1.157 412 P CA 1.312 64.445 63.100 0.054 0.000 0.874 412 P CB 0.271 31.993 31.700 0.036 0.000 0.790 413 G N -1.269 107.565 108.800 0.057 0.000 3.371 413 G HA2 -0.027 3.936 3.960 0.005 0.000 0.248 413 G HA3 -0.027 3.936 3.960 0.005 0.000 0.248 413 G C 1.374 176.314 174.900 0.067 0.000 1.161 413 G CA -0.271 44.868 45.100 0.065 0.000 0.796 413 G HN 0.124 nan 8.290 nan 0.000 0.539 414 R N -0.312 120.231 120.500 0.072 0.000 2.096 414 R HA -0.192 4.151 4.340 0.005 0.000 0.240 414 R C 2.036 178.400 176.300 0.106 0.000 1.139 414 R CA 1.644 57.771 56.100 0.045 0.000 0.952 414 R CB -0.412 29.894 30.300 0.009 0.000 0.854 414 R HN 0.335 nan 8.270 nan 0.000 0.436 415 F N 1.016 120.987 119.950 0.036 0.000 2.063 415 F HA -0.258 4.272 4.527 0.005 0.000 0.298 415 F C 2.112 177.928 175.800 0.027 0.000 1.109 415 F CA 1.850 59.883 58.000 0.054 0.000 1.212 415 F CB -0.795 38.244 39.000 0.065 0.000 0.973 415 F HN 0.140 nan 8.300 nan 0.000 0.480 416 A N -0.200 122.572 122.820 -0.080 0.000 1.969 416 A HA -0.218 4.105 4.320 0.005 0.000 0.218 416 A C 2.280 179.765 177.584 -0.164 0.000 1.169 416 A CA 1.743 53.659 52.037 -0.201 0.000 0.635 416 A CB -0.842 18.129 19.000 -0.048 0.000 0.810 416 A HN 0.524 nan 8.150 nan 0.000 0.445 417 K N -0.960 119.385 120.400 -0.091 0.000 2.211 417 K HA -0.056 4.267 4.320 0.005 0.000 0.203 417 K C 1.720 178.262 176.600 -0.096 0.000 1.050 417 K CA 0.954 57.193 56.287 -0.079 0.000 0.945 417 K CB -0.197 32.271 32.500 -0.053 0.000 0.732 417 K HN 0.285 nan 8.250 nan 0.000 0.451 418 L N 1.299 122.455 121.223 -0.112 0.000 2.044 418 L HA -0.055 4.288 4.340 0.005 0.000 0.205 418 L C 1.926 178.716 176.870 -0.133 0.000 1.075 418 L CA 1.503 56.285 54.840 -0.098 0.000 0.747 418 L CB -0.409 41.617 42.059 -0.056 0.000 0.903 418 L HN 0.217 nan 8.230 nan 0.000 0.435 419 L N -1.430 119.656 121.223 -0.227 0.000 2.191 419 L HA -0.225 4.118 4.340 0.005 0.000 0.212 419 L C 2.415 179.203 176.870 -0.136 0.000 1.103 419 L CA 0.675 55.391 54.840 -0.206 0.000 0.769 419 L CB -0.508 41.347 42.059 -0.340 0.000 0.908 419 L HN 0.280 nan 8.230 nan 0.000 0.438 420 L N -0.281 120.865 121.223 -0.128 0.000 2.261 420 L HA -0.204 4.139 4.340 0.005 0.000 0.216 420 L C 2.774 179.596 176.870 -0.080 0.000 1.114 420 L CA 0.742 55.526 54.840 -0.093 0.000 0.777 420 L CB -0.255 41.755 42.059 -0.081 0.000 0.910 420 L HN 0.299 nan 8.230 nan 0.000 0.440 421 R N -0.301 120.149 120.500 -0.084 0.000 2.092 421 R HA -0.087 4.256 4.340 0.005 0.000 0.231 421 R C 2.107 178.359 176.300 -0.080 0.000 1.119 421 R CA 0.894 56.945 56.100 -0.082 0.000 0.970 421 R CB -0.798 29.451 30.300 -0.085 0.000 0.864 421 R HN 0.386 nan 8.270 nan 0.000 0.440 422 L N 0.727 121.907 121.223 -0.072 0.000 2.011 422 L HA -0.243 4.101 4.340 0.005 0.000 0.225 422 L C -0.441 176.393 176.870 -0.059 0.000 1.084 422 L CA 2.094 56.898 54.840 -0.060 0.000 0.791 422 L CB -2.039 39.999 42.059 -0.036 0.000 0.898 422 L HN 0.137 nan 8.230 nan 0.000 0.440 423 P HA -0.187 nan 4.420 nan 0.000 0.216 423 P C 1.442 178.708 177.300 -0.056 0.000 1.153 423 P CA 1.946 65.017 63.100 -0.048 0.000 0.858 423 P CB -0.041 31.633 31.700 -0.043 0.000 0.789 424 A N -0.927 121.854 122.820 -0.064 0.000 1.969 424 A HA -0.134 4.190 4.320 0.005 0.000 0.218 424 A C 2.070 179.601 177.584 -0.088 0.000 1.169 424 A CA 1.142 53.137 52.037 -0.070 0.000 0.635 424 A CB -1.555 17.402 19.000 -0.072 0.000 0.810 424 A HN 0.159 nan 8.150 nan 0.000 0.445 425 L N -0.388 120.775 121.223 -0.100 0.000 2.141 425 L HA -0.039 4.304 4.340 0.005 0.000 0.209 425 L C 2.277 179.075 176.870 -0.119 0.000 1.094 425 L CA 2.126 56.889 54.840 -0.127 0.000 0.763 425 L CB -0.552 41.426 42.059 -0.135 0.000 0.908 425 L HN 0.391 nan 8.230 nan 0.000 0.437 426 R N -0.734 119.711 120.500 -0.092 0.000 2.066 426 R HA -0.065 4.278 4.340 0.005 0.000 0.232 426 R C 2.277 178.533 176.300 -0.073 0.000 1.131 426 R CA 1.893 57.944 56.100 -0.081 0.000 0.955 426 R CB -0.705 29.561 30.300 -0.056 0.000 0.851 426 R HN 0.413 nan 8.270 nan 0.000 0.432 427 S N 0.506 116.168 115.700 -0.062 0.000 2.353 427 S HA -0.115 4.358 4.470 0.005 0.000 0.222 427 S C 1.931 176.493 174.600 -0.062 0.000 1.035 427 S CA 1.604 59.773 58.200 -0.050 0.000 1.025 427 S CB -0.373 62.802 63.200 -0.042 0.000 0.902 427 S HN 0.309 nan 8.310 nan 0.000 0.440 428 I N 1.605 122.125 120.570 -0.083 0.000 2.208 428 I HA -0.197 3.976 4.170 0.005 0.000 0.245 428 I C 2.694 178.744 176.117 -0.111 0.000 1.097 428 I CA 1.229 62.469 61.300 -0.099 0.000 1.363 428 I CB -1.148 36.777 38.000 -0.125 0.000 1.051 428 I HN 0.380 nan 8.210 nan 0.000 0.413 429 G N 1.472 110.195 108.800 -0.129 0.000 2.480 429 G HA2 -0.219 3.744 3.960 0.005 0.000 0.216 429 G HA3 -0.219 3.744 3.960 0.005 0.000 0.216 429 G C 1.689 176.521 174.900 -0.114 0.000 1.200 429 G CA 0.624 45.627 45.100 -0.163 0.000 0.782 429 G HN 0.273 nan 8.290 nan 0.000 0.554 430 L N -0.024 121.158 121.223 -0.069 0.000 2.043 430 L HA -0.136 4.207 4.340 0.005 0.000 0.212 430 L C 2.956 179.840 176.870 0.024 0.000 1.075 430 L CA 1.581 56.413 54.840 -0.014 0.000 0.752 430 L CB -0.341 41.713 42.059 -0.008 0.000 0.891 430 L HN 0.184 nan 8.230 nan 0.000 0.432 431 K N -0.868 119.532 120.400 -0.000 0.000 2.148 431 K HA -0.127 4.196 4.320 0.005 0.000 0.204 431 K C 2.196 178.807 176.600 0.019 0.000 1.050 431 K CA 1.310 57.615 56.287 0.031 0.000 0.942 431 K CB -0.163 32.323 32.500 -0.022 0.000 0.724 431 K HN 0.388 nan 8.250 nan 0.000 0.446 432 C N 0.801 120.071 119.300 -0.050 0.000 2.440 432 C HA -0.045 4.419 4.460 0.005 0.000 0.278 432 C C 2.464 177.500 174.990 0.076 0.000 1.295 432 C CA 0.450 59.445 59.018 -0.038 0.000 1.738 432 C CB -0.690 27.006 27.740 -0.073 0.000 1.987 432 C HN 0.447 nan 8.230 nan 0.000 0.492 433 L N 0.355 121.624 121.223 0.077 0.000 2.056 433 L HA -0.151 4.193 4.340 0.005 0.000 0.207 433 L C 2.646 179.739 176.870 0.371 0.000 1.078 433 L CA 1.507 56.452 54.840 0.174 0.000 0.749 433 L CB -0.652 41.546 42.059 0.231 0.000 0.901 433 L HN 0.450 nan 8.230 nan 0.000 0.433 434 E N -0.693 119.710 120.200 0.339 0.000 2.023 434 E HA -0.267 4.086 4.350 0.005 0.000 0.196 434 E C 2.116 178.932 176.600 0.359 0.000 1.003 434 E CA 1.666 58.277 56.400 0.351 0.000 0.809 434 E CB -0.106 29.737 29.700 0.238 0.000 0.755 434 E HN 0.493 nan 8.360 nan 0.000 0.449 435 H N -0.061 119.094 119.070 0.142 0.000 2.352 435 H HA -0.134 4.425 4.556 0.005 0.000 0.299 435 H C 1.888 177.396 175.328 0.301 0.000 1.097 435 H CA 1.004 57.128 56.048 0.126 0.000 1.311 435 H CB -0.257 29.639 29.762 0.224 0.000 1.377 435 H HN 0.049 nan 8.280 nan 0.000 0.504 436 L N -0.588 120.894 121.223 0.431 0.000 2.012 436 L HA -0.156 4.188 4.340 0.005 0.000 0.210 436 L C 1.905 178.895 176.870 0.200 0.000 1.073 436 L CA 1.510 56.531 54.840 0.302 0.000 0.748 436 L CB -0.909 41.200 42.059 0.082 0.000 0.891 436 L HN 0.175 nan 8.230 nan 0.000 0.431 437 F N -2.165 117.935 119.950 0.250 0.000 2.216 437 F HA -0.226 4.304 4.527 0.006 0.000 0.300 437 F C 2.322 178.210 175.800 0.147 0.000 1.085 437 F CA 1.172 59.280 58.000 0.179 0.000 1.326 437 F CB -0.727 38.362 39.000 0.149 0.000 1.027 437 F HN 0.017 nan 8.300 nan 0.000 0.497 438 F N -0.523 119.517 119.950 0.151 0.000 2.113 438 F HA -0.196 4.334 4.527 0.005 0.000 0.297 438 F C 2.105 177.867 175.800 -0.064 0.000 1.103 438 F CA 1.484 59.452 58.000 -0.053 0.000 1.248 438 F CB -0.709 38.117 39.000 -0.289 0.000 0.999 438 F HN -0.147 nan 8.300 nan 0.000 0.475 439 F N 0.584 120.680 119.950 0.244 0.000 2.333 439 F HA -0.138 4.392 4.527 0.006 0.000 0.300 439 F C 2.378 178.207 175.800 0.049 0.000 1.083 439 F CA 1.354 59.431 58.000 0.128 0.000 1.395 439 F CB -0.824 38.256 39.000 0.133 0.000 1.056 439 F HN -0.065 nan 8.300 nan 0.000 0.529 440 K N 0.106 120.637 120.400 0.219 0.000 2.031 440 K HA -0.096 4.228 4.320 0.005 0.000 0.205 440 K C 2.022 178.664 176.600 0.070 0.000 1.049 440 K CA 0.787 57.153 56.287 0.131 0.000 0.939 440 K CB -0.061 32.512 32.500 0.121 0.000 0.717 440 K HN 0.126 nan 8.250 nan 0.000 0.438 441 L N 1.369 122.604 121.223 0.020 0.000 2.093 441 L HA -0.116 4.227 4.340 0.005 0.000 0.208 441 L C 2.156 178.971 176.870 -0.091 0.000 1.085 441 L CA 1.500 56.307 54.840 -0.055 0.000 0.755 441 L CB -0.720 41.257 42.059 -0.137 0.000 0.904 441 L HN 0.284 nan 8.230 nan 0.000 0.435 442 I N -0.641 119.852 120.570 -0.128 0.000 3.241 442 I HA -0.011 4.163 4.170 0.005 0.000 0.280 442 I C 1.519 177.635 176.117 -0.002 0.000 1.320 442 I CA 0.455 61.699 61.300 -0.094 0.000 1.413 442 I CB -0.929 37.019 38.000 -0.086 0.000 1.060 442 I HN 0.394 nan 8.210 nan 0.000 0.500 443 G N 1.360 110.175 108.800 0.024 0.000 2.598 443 G HA2 -0.273 3.690 3.960 0.005 0.000 0.244 443 G HA3 -0.273 3.690 3.960 0.005 0.000 0.244 443 G C -0.087 174.852 174.900 0.065 0.000 1.302 443 G CA -0.118 45.004 45.100 0.037 0.000 0.903 443 G HN 0.391 nan 8.290 nan 0.000 0.575 444 D N -1.754 118.677 120.400 0.051 0.000 7.980 444 D HA 0.064 4.707 4.640 0.005 0.000 0.340 444 D C 1.193 177.526 176.300 0.054 0.000 2.772 444 D CA 3.818 57.851 54.000 0.055 0.000 1.761 444 D CB -0.888 39.958 40.800 0.077 0.000 1.180 444 D HN 2.524 nan 8.370 nan 0.000 1.248 445 T N -2.720 111.849 114.554 0.025 0.000 2.980 445 T HA -0.142 4.212 4.350 0.005 0.000 0.455 445 T C -2.119 172.573 174.700 -0.015 0.000 0.775 445 T CA 0.195 62.279 62.100 -0.026 0.000 2.318 445 T CB -1.257 67.548 68.868 -0.105 0.000 1.636 445 T HN 0.442 nan 8.240 nan 0.000 0.543 446 P HA 0.280 nan 4.420 nan 0.000 0.265 446 P C 0.542 177.837 177.300 -0.008 0.000 1.187 446 P CA -0.247 62.853 63.100 0.001 0.000 0.766 446 P CB 0.453 32.154 31.700 0.001 0.000 0.820 447 I N -0.842 119.729 120.570 0.002 0.000 2.420 447 I HA 0.397 4.570 4.170 0.005 0.000 0.282 447 I C -0.069 176.051 176.117 0.006 0.000 1.019 447 I CA -0.921 60.376 61.300 -0.005 0.000 1.130 447 I CB 1.282 39.278 38.000 -0.007 0.000 1.262 447 I HN 0.072 nan 8.210 nan 0.000 0.454 448 D N 4.862 125.271 120.400 0.015 0.000 2.341 448 D HA -0.000 4.643 4.640 0.005 0.000 0.233 448 D C 0.745 177.077 176.300 0.052 0.000 1.270 448 D CA 0.684 54.710 54.000 0.043 0.000 0.883 448 D CB 0.928 41.770 40.800 0.071 0.000 1.207 448 D HN 0.633 nan 8.370 nan 0.000 0.471 449 T N 0.148 114.751 114.554 0.081 0.000 2.625 449 T HA -0.006 4.347 4.350 0.005 0.000 0.357 449 T C 1.342 176.129 174.700 0.145 0.000 1.053 449 T CA -0.097 62.051 62.100 0.081 0.000 1.037 449 T CB 0.112 69.026 68.868 0.076 0.000 1.123 449 T HN 0.609 nan 8.240 nan 0.000 0.520 450 F N -1.160 118.718 119.950 -0.120 0.000 2.575 450 F HA -0.354 4.175 4.527 0.004 0.000 0.673 450 F C 1.584 177.190 175.800 -0.322 0.000 0.487 450 F CA 1.223 59.074 58.000 -0.248 0.000 0.705 450 F CB -0.945 37.847 39.000 -0.346 0.000 1.604 450 F HN 0.413 nan 8.300 nan 0.000 0.262 451 L N 0.774 121.926 121.223 -0.118 0.000 2.093 451 L HA -0.143 4.200 4.340 0.005 0.000 0.208 451 L C 2.098 178.839 176.870 -0.215 0.000 1.085 451 L CA 2.521 57.170 54.840 -0.318 0.000 0.755 451 L CB -0.644 41.295 42.059 -0.199 0.000 0.904 451 L HN 0.509 nan 8.230 nan 0.000 0.435 452 M N -0.396 119.154 119.600 -0.084 0.000 2.254 452 M HA -0.136 4.347 4.480 0.005 0.000 0.265 452 M C 2.095 178.375 176.300 -0.035 0.000 1.066 452 M CA 1.592 56.865 55.300 -0.044 0.000 1.123 452 M CB -0.419 32.179 32.600 -0.004 0.000 1.388 452 M HN 0.432 nan 8.290 nan 0.000 0.425 453 E N -1.005 119.179 120.200 -0.026 0.000 2.427 453 E HA -0.095 4.258 4.350 0.005 0.000 0.196 453 E C 1.168 177.745 176.600 -0.038 0.000 1.028 453 E CA 0.577 56.971 56.400 -0.009 0.000 0.864 453 E CB 0.175 29.877 29.700 0.003 0.000 0.813 453 E HN 0.419 nan 8.360 nan 0.000 0.514 454 M N -0.173 119.329 119.600 -0.163 0.000 2.492 454 M HA 0.087 4.570 4.480 0.005 0.000 0.255 454 M C 0.571 176.852 176.300 -0.032 0.000 1.139 454 M CA 0.266 55.410 55.300 -0.261 0.000 1.096 454 M CB 0.255 32.265 32.600 -0.983 0.000 1.360 454 M HN 0.060 nan 8.290 nan 0.000 0.480 455 L N 1.948 123.143 121.223 -0.047 0.000 2.978 455 L HA 0.126 4.469 4.340 0.005 0.000 0.239 455 L C 0.333 177.348 176.870 0.241 0.000 1.293 455 L CA 0.370 55.200 54.840 -0.016 0.000 1.085 455 L CB -0.647 41.261 42.059 -0.252 0.000 1.432 455 L HN 0.195 nan 8.230 nan 0.000 0.512 456 E N -0.626 119.723 120.200 0.248 0.000 2.723 456 E HA 0.600 4.954 4.350 0.005 0.000 0.219 456 E C 0.379 177.118 176.600 0.232 0.000 1.060 456 E CA -0.227 56.314 56.400 0.234 0.000 1.291 456 E CB 0.004 29.780 29.700 0.126 0.000 1.265 456 E HN 0.130 nan 8.360 nan 0.000 0.438 457 A N 1.778 124.800 122.820 0.337 0.000 1.442 457 A HA -0.090 4.233 4.320 0.005 0.000 0.185 457 A C -1.628 176.037 177.584 0.135 0.000 1.221 457 A CA 0.094 52.224 52.037 0.154 0.000 0.594 457 A CB -1.315 17.693 19.000 0.013 0.000 1.144 457 A HN 0.475 nan 8.150 nan 0.000 0.160 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 63.175 63.100 0.124 0.000 0.800 458 P CB 0.000 31.792 31.700 0.154 0.000 0.726